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C14H11NO3 | Cheminformatics

(E)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)prop-2-enoic acid

Molecular Formula : C14H11NO3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)prop-2-enoic acid

MolecularFormula : C14H11NO3

Smiles : OC(/C=C/C1=Cc(cccc2CC3)c2N3C1=O)=O

InChI : InChI=1S/C14H11NO3/c16-12(17)5-4-11-8-10-3-1-2-9-6-7-15(13(9)10)14(11)18/h1-5,8H,6-7H2,(H,16,17)

InChIK : LCYDDSSZZRFPCM-UHFFFAOYSA-N

TotalMolweight : 241.245

Molweight : 241.245

MonoisotopicMass : 241.073894

CLogP : 1.3719

CLogS : -2.648

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 177.14

Relative PSA : 0.24122

PolarSurfaceArea : 57.61

Druglikeness : 5.0437

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.55556

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 2

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

Amides : 1

AcidicOxygens : 1

StereoCon :

Request More Details | (E)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)prop-2-enoic acid


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